Unbiased crystal structure prediction of NiSi under high pressure
Abstract
Based on the unbiased structure prediction, we showed that the stable form of NiSi compound under the pressure of 100 and 200 GPa is the Pmmn-structure. Furthermore, we discovered a new stable phase - the deformed tetragonal CsCl-type structure with a = 2.174 and c = 2.69 at 400 GPa. Specifically, the sequence of high-pressure phase transitions is the following: the Pmmn-structure - below 213 GPa, the tetragonal CsCl-type - in the range 213-522 GPa, and cubic CsCl - higher than 522 GPa. As the CsCl-type structure is considered as the model structure of FeSi compound at the conditions of the Earth's core, this result implies restrictions on the Fe-Ni isomorphic miscibility in FeSi.
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